Crystal structure of trans-N,N'-bis-(3,5-di-tert-butyl-2-hy-droxy-phen-yl)oxamide methanol monosolvate.

ABSTRACT: The here crystallized oxamide was previously characterized as an unsolvated species [Jímenez-Pérez et al. (2000 ?). J. Organomet. Chem. 614-615, 283-293], and is now reported with methanol as a solvent of crystallization, C30H44N2O4·CH3OH, in a different space group. The introduction of the solvent influences neither the mol-ecular symmetry of the oxamide, which remains centrosymmetric, nor the mol-ecular conformation. However, the unsolvated mol-ecule crystallized as an ordered system, while many parts of the solvated crystal are disordered. The hy-droxy group in the oxamide is disordered over two chemically equivalent positions, with occupancies 0.696?(4):0.304?(4); one tert-butyl group is disordered by rotation about the C-C bond, and was modelled with three sites for each methyl group, each one with occupancy 1/3. Finally, the methanol solvent, which lies on a twofold axis, is disordered by symmetry. The disorder affecting hy-droxy groups and the solvent of crystallization allows the formation of numerous supra-molecular motifs using four hydrogen bonds, with N-H and O-H groups as donors and the oxamide and methanol mol-ecule as acceptors.

SUBMITTER: Velazquez-Carmona MA 

PROVIDER: S-EPMC4992906 | biostudies-other | 2016 Jul

REPOSITORIES: biostudies-other